(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline

C17H18FN3 — CID 143108757

IUPAC(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline
SMILESC[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIInChI=1S/C17H18FN3/c1-17-9-12-10-20-21(15-4-2-14(18)3-5-15)16(12)8-13(17)6-7-19-11-17/h2-5,8,10,19H,6-7,9,11H2,1H3/t17-/m1/s1
InChIKeyZAXYBNZTPRSPST-QGZVFWFLSA-N
MW283.35 g/mol
LogP2.95
Rot. Bonds1

About (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline

(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline (PubChem CID 143108757) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline
PubChem CID143108757
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline
SMILESC[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIInChI=1S/C17H18FN3/c1-17-9-12-10-20-21(15-4-2-14(18)3-5-15)16(12)8-13(17)6-7-19-11-17/h2-5,8,10,19H,6-7,9,11H2,1H3/t17-/m1/s1
InChIKeyZAXYBNZTPRSPST-QGZVFWFLSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline (CID 143108757) is (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline is C[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.
What is the InChIKey of (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline?
The InChIKey is ZAXYBNZTPRSPST-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18FN3/c1-17-9-12-10-20-21(15-4-2-14(18)3-5-15)16(12)8-13(17)6-7-19-11-17/h2-5,8,10,19H,6-7,9,11H2,1H3/t17-/m1/s1.
What are the key properties of (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline?
(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline has a molecular weight of 283.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 143108757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).